(5S,9aS,9bS)-2-(1-methylpiperidin-4-yl)-5-[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one

• ChemBase编号: 475328
• 分子式: C23H30N6O
• 平均质量: 406.5239
• 单一同位素质量: 406.24810961
• SMILES: C1(=O)[C@@]23N([C@H](c4n(c5ncccn5)ccc4)C[C@H]2CN1C1CCN(CC1)C)CCC3
• Canonical SMILES: CN1CCC(CC1)N1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1cccn1c1ncccn1
• InChI: InChI=1S/C23H30N6O/c1-26-13-6-18(7-14-26)28-16-17-15-20(29-12-3-8-23(17,29)21(28)30)19-5-2-11-27(19)22-24-9-4-10-25-22/h2,4-5,9-11,17-18,20H,3,6-8,12-16H2,1H3/t17-,20-,23-/m0/s1
• InChIKey: VFDJAGLOHXAZAL-NYDSKATKSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-2-(1-methylpiperidin-4-yl)-5-[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-2-(1-methylpiperidin-4-yl)-5-[1-(pyrimidin-2-yl)pyrrol-2-yl]-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-2-(1-methyl-4-piperidinyl)-5-[1-(2-pyrimidinyl)-1H-pyrrol-2-yl]hexahydro-7H-pyrrolo[3,4-g]pyrrolizin-1(2H)-one

理论计算性质

JChem

• Log P: 1.3443412
• 摩尔折射率: 126.4946 cm^3
• 极化性: 44.823627 Å^3
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.1814795
• LogD (pH = 7.4): -0.6510055

Provided by Chembridge

• Log P: 0.94
• LOG S: -1.7
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 6
• 质子供体: 0